[(3R)-3-[7-amino-1-(4-phenoxyphenyl)pyrazolo[3,4-c]pyridin-3-yl]piperidin-1-yl]-(2,2-difluorocyclopropyl)methanone

C27H25F2N5O2 — CID 122636480

IUPAC[(3R)-3-[7-amino-1-(4-phenoxyphenyl)pyrazolo[3,4-c]pyridin-3-yl]piperidin-1-yl]-(2,2-difluorocyclopropyl)methanone
SMILESNc1nccc2c([C@@H]3CCCN(C(=O)C4CC4(F)F)C3)nn(-c3ccc(Oc4ccccc4)cc3)c12
InChIInChI=1S/C27H25F2N5O2/c28-27(29)15-22(27)26(35)33-14-4-5-17(16-33)23-21-12-13-31-25(30)24(21)34(32-23)18-8-10-20(11-9-18)36-19-6-2-1-3-7-19/h1-3,6-13,17,22H,4-5,14-16H2,(H2,30,31)/t17-,22?/m1/s1
InChIKeyIZCRGFDKOIRPFY-PLEWWHCXSA-N
MW489.53 g/mol
LogP5.16
Rot. Bonds5

About [(3R)-3-[7-amino-1-(4-phenoxyphenyl)pyrazolo[3,4-c]pyridin-3-yl]piperidin-1-yl]-(2,2-difluorocyclopropyl)methanone

[(3R)-3-[7-amino-1-(4-phenoxyphenyl)pyrazolo[3,4-c]pyridin-3-yl]piperidin-1-yl]-(2,2-difluorocyclopropyl)methanone (PubChem CID 122636480) has the molecular formula C27H25F2N5O2 and a molecular weight of 489.53 g/mol. Its IUPAC name is [(3R)-3-[7-amino-1-(4-phenoxyphenyl)pyrazolo[3,4-c]pyridin-3-yl]piperidin-1-yl]-(2,2-difluorocyclopropyl)methanone.

Molecular Properties

Compound Name[(3R)-3-[7-amino-1-(4-phenoxyphenyl)pyrazolo[3,4-c]pyridin-3-yl]piperidin-1-yl]-(2,2-difluorocyclopropyl)methanone
PubChem CID122636480
Molecular FormulaC27H25F2N5O2
Molecular Weight489.53 g/mol
Exact Mass489.20
IUPAC Name[(3R)-3-[7-amino-1-(4-phenoxyphenyl)pyrazolo[3,4-c]pyridin-3-yl]piperidin-1-yl]-(2,2-difluorocyclopropyl)methanone
SMILESNc1nccc2c([C@@H]3CCCN(C(=O)C4CC4(F)F)C3)nn(-c3ccc(Oc4ccccc4)cc3)c12
InChIInChI=1S/C27H25F2N5O2/c28-27(29)15-22(27)26(35)33-14-4-5-17(16-33)23-21-12-13-31-25(30)24(21)34(32-23)18-8-10-20(11-9-18)36-19-6-2-1-3-7-19/h1-3,6-13,17,22H,4-5,14-16H2,(H2,30,31)/t17-,22?/m1/s1
InChIKeyIZCRGFDKOIRPFY-PLEWWHCXSA-N
XLogP5.16
TPSA86.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.53
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(3R)-3-[7-amino-1-(4-phenoxyphenyl)pyrazolo[3,4-c]pyridin-3-yl]piperidin-1-yl]-(2,2-difluorocyclopropyl)methanone?
The IUPAC name of [(3R)-3-[7-amino-1-(4-phenoxyphenyl)pyrazolo[3,4-c]pyridin-3-yl]piperidin-1-yl]-(2,2-difluorocyclopropyl)methanone (CID 122636480) is [(3R)-3-[7-amino-1-(4-phenoxyphenyl)pyrazolo[3,4-c]pyridin-3-yl]piperidin-1-yl]-(2,2-difluorocyclopropyl)methanone.
What is the SMILES notation for [(3R)-3-[7-amino-1-(4-phenoxyphenyl)pyrazolo[3,4-c]pyridin-3-yl]piperidin-1-yl]-(2,2-difluorocyclopropyl)methanone?
The canonical SMILES for [(3R)-3-[7-amino-1-(4-phenoxyphenyl)pyrazolo[3,4-c]pyridin-3-yl]piperidin-1-yl]-(2,2-difluorocyclopropyl)methanone is Nc1nccc2c([C@@H]3CCCN(C(=O)C4CC4(F)F)C3)nn(-c3ccc(Oc4ccccc4)cc3)c12.
What is the InChIKey of [(3R)-3-[7-amino-1-(4-phenoxyphenyl)pyrazolo[3,4-c]pyridin-3-yl]piperidin-1-yl]-(2,2-difluorocyclopropyl)methanone?
The InChIKey is IZCRGFDKOIRPFY-PLEWWHCXSA-N. The full InChI is InChI=1S/C27H25F2N5O2/c28-27(29)15-22(27)26(35)33-14-4-5-17(16-33)23-21-12-13-31-25(30)24(21)34(32-23)18-8-10-20(11-9-18)36-19-6-2-1-3-7-19/h1-3,6-13,17,22H,4-5,14-16H2,(H2,30,31)/t17-,22?/m1/s1.
What are the key properties of [(3R)-3-[7-amino-1-(4-phenoxyphenyl)pyrazolo[3,4-c]pyridin-3-yl]piperidin-1-yl]-(2,2-difluorocyclopropyl)methanone?
[(3R)-3-[7-amino-1-(4-phenoxyphenyl)pyrazolo[3,4-c]pyridin-3-yl]piperidin-1-yl]-(2,2-difluorocyclopropyl)methanone has a molecular weight of 489.53 g/mol, XLogP of 5.16, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-3-[7-amino-1-(4-phenoxyphenyl)pyrazolo[3,4-c]pyridin-3-yl]piperidin-1-yl]-(2,2-difluorocyclopropyl)methanone is sourced from PubChem (CID 122636480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).